GENERAL INFO

Title: 000115813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1057.10112415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2480 0.4714 -0.1093 2.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2900 -140.3007 -148.7467 -0.4137 7.2924 0.8275

JOB |

Energies

Energy Value Units
SCF Done: -1057.10105123 Eh
Zero-point correction 0.418996 Eh
Thermal correction to Energy 0.440501 Eh
Thermal correction to Enthalpy 0.441445 Eh
Thermal correction to Gibbs Free Energy 0.365962 Eh
Sum of electronic and zero-point Energies -1056.682055 Eh
Sum of electronic and thermal Energies -1056.660550 Eh
Sum of electronic and thermal Enthalpies -1056.659606 Eh
Sum of electronic and thermal Free Energies -1056.735089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2702 0.3489 -0.1049 2.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8448 -140.2064 -148.9487 0.6237 7.0725 0.8315

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